methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate

C14H17NO5 — CID 101437788

IUPACmethyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate
SMILESC=C(C#N)C(O)CC[C@@]1(C(=O)OC)CC(=O)C=C1OC
InChIInChI=1S/C14H17NO5/c1-9(8-15)11(17)4-5-14(13(18)20-3)7-10(16)6-12(14)19-2/h6,11,17H,1,4-5,7H2,2-3H3/t11?,14-/m1/s1
InChIKeyNHNMJGVYFFLILT-SBXXRYSUSA-N
MW279.29 g/mol
LogP0.87
Rot. Bonds6

About methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate

methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate (PubChem CID 101437788) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate
PubChem CID101437788
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Namemethyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate
SMILESC=C(C#N)C(O)CC[C@@]1(C(=O)OC)CC(=O)C=C1OC
InChIInChI=1S/C14H17NO5/c1-9(8-15)11(17)4-5-14(13(18)20-3)7-10(16)6-12(14)19-2/h6,11,17H,1,4-5,7H2,2-3H3/t11?,14-/m1/s1
InChIKeyNHNMJGVYFFLILT-SBXXRYSUSA-N
XLogP0.87
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate?
The IUPAC name of methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate (CID 101437788) is methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate?
The canonical SMILES for methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate is C=C(C#N)C(O)CC[C@@]1(C(=O)OC)CC(=O)C=C1OC.
What is the InChIKey of methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate?
The InChIKey is NHNMJGVYFFLILT-SBXXRYSUSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9(8-15)11(17)4-5-14(13(18)20-3)7-10(16)6-12(14)19-2/h6,11,17H,1,4-5,7H2,2-3H3/t11?,14-/m1/s1.
What are the key properties of methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate?
methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate has a molecular weight of 279.29 g/mol, XLogP of 0.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-(4-cyano-3-hydroxypent-4-enyl)-2-methoxy-4-oxocyclopent-2-ene-1-carboxylate is sourced from PubChem (CID 101437788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).